2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 419788
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CCOC)C)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N3O5/c1-26(13-15-31-2)21(28)16-24(19-8-4-3-5-9-19)17-22(29)27(23(24)30)12-7-14-32-20-10-6-11-25-18-20/h3-6,8-11,18H,7,12-17H2,1-2H3
• InChIKey: RWUHLVNHTBQEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607111
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59724915
• LogD (pH = 7.4): 0.6661345
• Log P: 0.66710687
• 摩尔折射率: 118.5348 cm^3
• 极化性: 46.11909 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 10